(2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol

C26H23F8NO3 — CID 10311866

About (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol

(2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10311866) has the molecular formula C26H23F8NO3 and a molecular weight of 549.46 g/mol. Its IUPAC name is (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 10311866
• Molecular Formula: C26H23F8NO3
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.16
• IUPAC Name: (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: CCc1ccc(COc2cccc(N(C[C@H](O)C(F)(F)F)Oc3cccc(C(F)(F)C(F)(F)F)c3)c2)cc1
• InChI: InChI=1S/C26H23F8NO3/c1-2-17-9-11-18(12-10-17)16-37-21-7-4-6-20(14-21)35(15-23(36)25(29,30)31)38-22-8-3-5-19(13-22)24(27,28)26(32,33)34/h3-14,23,36H,2,15-16H2,1H3/t23-/m0/s1
• InChIKey: WEHYFAKHBRRYSM-QHCPKHFHSA-N
• XLogP: 7.21
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol (CID 10311866) is (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol is CCc1ccc(COc2cccc(N(C[C@H](O)C(F)(F)F)Oc3cccc(C(F)(F)C(F)(F)F)c3)c2)cc1.

What is the InChIKey of (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is WEHYFAKHBRRYSM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23F8NO3/c1-2-17-9-11-18(12-10-17)16-37-21-7-4-6-20(14-21)35(15-23(36)25(29,30)31)38-22-8-3-5-19(13-22)24(27,28)26(32,33)34/h3-14,23,36H,2,15-16H2,1H3/t23-/m0/s1.

What are the key properties of (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

(2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 549.46 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10311866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).